REMARK Name = BDB051164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.581 1.604 -0.632 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.387 1.849 0.808 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 1.047 2.582 1.088 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.538 2.228 0.996 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.258 2.599 -1.476 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 -1.802 2.401 -1.411 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 -2.559 3.600 -2.083 0.00 0.00 -0.014 C ATOM 8 C LIG 1 -4.083 3.434 -2.019 0.00 0.00 +0.007 C ATOM 9 C LIG 1 -2.207 4.953 -1.445 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 -2.193 1.042 -2.068 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 -3.134 0.199 -1.236 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.755 -0.270 0.025 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -3.625 -1.061 0.788 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -4.902 -1.426 0.325 0.00 0.00 -0.001 A ATOM 15 C LIG 1 -5.254 -0.958 -0.956 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -4.388 -0.168 -1.723 0.00 0.00 +0.004 A BRANCH 14 17 ATOM 17 C LIG 1 -5.870 -2.293 1.159 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -7.224 -2.565 0.453 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -6.213 -1.590 2.491 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.246 -3.677 1.442 0.00 0.00 +0.015 C ENDBRANCH 14 17 BRANCH 13 21 ATOM 21 O LIG 1 -3.197 -1.483 2.018 0.00 0.00 -0.506 OA ATOM 22 H LIG 1 -2.290 -1.168 2.163 0.00 0.00 +0.292 HD ENDBRANCH 13 21 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 2.097 1.715 -0.992 0.00 0.00 +0.132 C BRANCH 23 24 ATOM 24 O LIG 1 2.589 3.001 -0.596 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 2.237 3.655 -1.224 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 2.934 0.631 -0.292 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 4.365 0.502 -0.848 0.00 0.00 +0.074 C ATOM 28 C LIG 1 5.288 1.660 -0.474 0.00 0.00 +0.017 C BRANCH 27 31 ATOM 29 N LIG 1 5.140 -0.964 0.958 0.00 0.00 -0.315 N ATOM 30 H LIG 1 4.941 -0.178 1.563 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 4.977 -0.822 -0.402 0.00 0.00 +0.216 C ATOM 32 O LIG 1 5.290 -1.690 -1.212 0.00 0.00 -0.276 OA BRANCH 29 33 ATOM 33 C LIG 1 5.760 -2.138 1.537 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 7.284 -2.026 1.521 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 7.781 -4.527 1.570 0.00 0.00 +0.004 C ATOM 36 C LIG 1 7.981 -3.179 2.245 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 16